CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Electronic tab > CASTEP Electronic Options dialog > Potentials tab > CASTEP Real Space Potentials dialog

CASTEP Real Space Potentials dialog

The CASTEP Real Space Potentials dialog allows you to specify the parameters describing the transformation of pseudopotentials to a real space representation.

Core radius: Specify the real space core radius of the element displayed. Change the element type using the dropdown list.

Enter zero to reset the core radius for the displayed element to the default value.

The real space core radius determines the radius of real space integration to be used in the calculation. It should be larger than the core radius used in pseudopotential generation, normally by a factor of 1.5 to 2.0, so as to overcome the aliasing problems inherent in the real space integration method.

Reset all core radii to defaults: Sets all core radii to the default values.

Use custom energy cutoff for transformation: When checked, a value may be specified for the energy cutoff used in the transformation to the real space form of pseudopotentials. Otherwise a value will be calculated automatically based on the plane-wave energy cutoff to be used in the calculation. Default = unchecked.

Impose tolerance: When checked, the real space pseudopotential transformation will be tested to ensure it is of the quality specified in the dropdown list. Default = checked.

If the transformation is not of the requested quality, then the CASTEP calculation will not proceed. This should ensure that the results obtained from a real space pseudopotential calculation accurately reproduce those of a similar calculation using reciprocal space pseudopotentials.

If this option in unchecked, the CASTEP calculation will be performed regardless of the quality of the real space pseudopotential transformation.

Help: Displays this Help topic.

Access methods

Menu Modules | CASTEP | Calculation | Electronic | More... | Potentials | More...
Toolbar | Calculation | Electronic | More... | Potentials | More...
See Also:

Pseudopotentials
Real-space representations of pseudopotentials
Setting electronic options
Potentials - CASTEP Electronic Options

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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